Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Bethanny Hills, Nalanchira Post, Thiruvananthapuram 695 015, Kerala, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jul;79(2):332-7. doi: 10.1016/j.saa.2011.02.037. Epub 2011 Mar 10.
The Fourier-transform Raman and infrared spectra of 2-amino-5-fluoro benzoic acid has been recorded and analyzed. The optimized geometry of the other halogen substitution (Cl, Br) have been computed with the help of density functional theory. The detailed interpretation of vibrational spectra of 2-amino-5-fluoro benzoic acid have performed in terms of potential energy distribution analysis. Natural bond orbital analysis on 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. The pKa values of 2-amino-5-fluoro benzoic acid, 2-amino-5-chloro benzoic acid and 2-amino-5-bromo benzoic acid are computed using MOPAC and it is related with HOMO-LUMO energy difference obtained from Gaussian 03 software. The biological activity of 2-amino-5-fluoro benzoic acid has been predicted based on these values. The inhibition activity of 2-amino-5-bromo benzoic acid with the protein tyrosine kinase 3LQ8 is simulated by using Autodock software.
已记录并分析了 2-氨基-5-氟苯甲酸的傅里叶变换拉曼和红外光谱。借助密度泛函理论计算了其他卤素取代（Cl、Br）的优化几何形状。根据势能分布分析，对 2-氨基-5-氟苯甲酸的振动光谱进行了详细解释。对 2-氨基-5-氟苯甲酸、2-氨基-5-氯苯甲酸和 2-氨基-5-溴苯甲酸进行了自然键轨道分析，以研究各种分子内相互作用，这些相互作用负责稳定分子。使用 MOPAC 计算了 2-氨基-5-氟苯甲酸、2-氨基-5-氯苯甲酸和 2-氨基-5-溴苯甲酸的 pKa 值，并将其与从 Gaussian 03 软件获得的 HOMO-LUMO 能差相关联。基于这些值预测了 2-氨基-5-氟苯甲酸的生物活性。使用 Autodock 软件模拟了 2-氨基-5-溴苯甲酸对蛋白酪氨酸激酶 3LQ8 的抑制活性。
